ERYTHROMYCIN ESTOLATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII XRJ2P631HP
EPA CompTox DTXSID1037224
Parent Compound: ERYTHROMYCIN

Structure

InChI Key AWMFUEJKWXESNL-JZBHMOKNSA-N
Smiles CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
InChI
InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H97NO18S
Molecular Weight 1056.4
AlogP 2.75
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 199.98
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 55.0

Pharmacology

Mechanism of Action Action Reference
Bacterial 70S ribosome inhibitor INHIBITOR PubMed DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 6.903-7.433
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 6.903-7.433
Rattus norvegicus
- 65.8 - - -

Cross References

Resources Reference
ChEBI 4846
ChEMBL CHEMBL2218877
FDA SRS XRJ2P631HP
KEGG C08031
PubChem 441371
SureChEMBL SCHEMBL3331
ZINC ZINC87496183
CONTENTS